#MD System 2.0

@Title neb0_image04

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.660177211447 0.662514695319 0.00112883061076} Pt1 1.0 1 1
78 {} {0.410316173339 0.912596487733 0.00100188338389} Pt2 1.0 2 1
78 {} {0.410391294487 0.662551791476 0.00127950841727} Pt3 1.0 3 1
78 {} {0.160250934395 0.912551714907 0.001297375417} Pt4 1.0 4 1
78 {} {0.910256484817 0.412419525863 0.0012088882174} Pt5 1.0 5 1
78 {} {0.910415625933 0.162443104042 0.00118325532494} Pt6 1.0 6 1
78 {} {0.660336504245 0.412557491826 0.00115624841491} Pt7 1.0 7 1
78 {} {0.160162032408 0.162569432906 0.00095499201271} Pt8 1.0 8 1
78 {} {0.910340283778 0.91255622604 0.00141854938636} Pt9 1.0 9 1
78 {} {0.910122644208 0.662592121888 0.0011778474007} Pt10 1.0 10 1
78 {} {0.660128442985 0.912572415589 0.00119383647668} Pt11 1.0 11 1
78 {} {0.1603804541 0.662464154315 0.00121660481903} Pt12 1.0 12 1
78 {} {0.660306567822 0.162476821046 0.00115965240433} Pt13 1.0 13 1
78 {} {0.410403773944 0.412493345492 0.00136250438079} Pt14 1.0 14 1
78 {} {0.410328633125 0.162422996253 0.00122564030046} Pt15 1.0 15 1
78 {} {0.160346565745 0.412397592592 0.00121622805545} Pt16 1.0 16 1
78 {} {0.743677634108 0.745558354821 0.0801565695826} Pt17 1.0 17 1
78 {} {0.743603871455 0.495497377848 0.0802673469304} Pt18 1.0 18 1
78 {} {0.493476521074 0.745820486115 0.0802379012712} Pt19 1.0 19 1
78 {} {-0.00618781876333 0.495587301382 0.0800583484961} Pt20 1.0 20 1
78 {} {0.493699672756 -0.00445735112259 0.0802576099934} Pt21 1.0 21 1
78 {} {0.243812494942 0.245535040919 0.0801491635561} Pt22 1.0 22 1
78 {} {0.243831156944 -0.00433300848531 0.0800112267194} Pt23 1.0 23 1
78 {} {-0.00598063451488 0.245406631339 0.0802641652316} Pt24 1.0 24 1
78 {} {0.493396275333 0.495830232533 0.080424961325} Pt25 1.0 25 1
78 {} {0.243603448125 0.745358667471 0.0804835420287} Pt26 1.0 26 1
78 {} {0.243721792742 0.495592368654 0.0803439141652} Pt27 1.0 27 1
78 {} {-0.00582416206748 0.745240507456 0.0804066884498} Pt28 1.0 28 1
78 {} {0.743940542168 0.245461475879 0.0801808171796} Pt29 1.0 29 1
78 {} {0.743722968484 -0.00449695701331 0.0802880468324} Pt30 1.0 30 1
78 {} {0.493533663965 0.245668378832 0.0803388088427} Pt31 1.0 31 1
78 {} {-0.00562779227194 -0.00553296253507 0.0806721509974} Pt32 1.0 32 1
78 {} {0.328006354502 0.328170847009 0.157935239233} Pt33 1.0 33 1
78 {} {0.0770428355753 0.577982084676 0.157542543157} Pt34 1.0 34 1
78 {} {0.0768355876857 0.327924478334 0.157614265765} Pt35 1.0 35 1
78 {} {0.826970996403 0.577854448268 0.157637267472} Pt36 1.0 36 1
78 {} {0.577555566961 0.0786847368651 0.15797438404} Pt37 1.0 37 1
78 {} {0.577360485749 0.828100877824 0.157890728671} Pt38 1.0 38 1
78 {} {0.327287155535 0.0782648302305 0.157825509123} Pt39 1.0 39 1
78 {} {0.827004636334 0.828911738688 0.157823291876} Pt40 1.0 40 1
78 {} {0.577361659763 0.577783254084 0.158154444601} Pt41 1.0 41 1
78 {} {0.57815150133 0.328220029488 0.158056854699} Pt42 1.0 42 1
78 {} {0.327540108314 0.57814028229 0.158225689516} Pt43 1.0 43 1
78 {} {0.826891438311 0.328260995756 0.158137951767} Pt44 1.0 44 1
78 {} {0.327381371251 0.828370743769 0.157928343717} Pt45 1.0 45 1
78 {} {0.0770304387632 0.0781480056606 0.157843833218} Pt46 1.0 46 1
78 {} {0.0783988692456 0.826454315379 0.159073399136} Pt47 1.0 47 1
78 {} {0.82742642123 0.0783450007408 0.158004194135} Pt48 1.0 48 1
78 {} {0.413719680661 0.408328325837 0.236921862146} Pt49 1.0 49 1
78 {} {0.41168174889 0.159973835622 0.236949513105} Pt50 1.0 50 1
78 {} {0.160684737864 0.406787917175 0.235131356911} Pt51 1.0 51 1
78 {} {0.661132301152 0.160724575848 0.237512699479} Pt52 1.0 52 1
78 {} {0.161503924224 0.658799705205 0.236877884309} Pt53 1.0 53 1
78 {} {0.909745156017 0.911836491418 0.237143988574} Pt54 1.0 54 1
78 {} {0.908061598429 0.661659038504 0.235727275526} Pt55 1.0 55 1
78 {} {0.66024157315 0.911428772364 0.236904807998} Pt56 1.0 56 1
78 {} {0.161034531051 0.159749125491 0.236890076556} Pt57 1.0 57 1
78 {} {0.909987909862 0.410569333441 0.236991435229} Pt58 1.0 58 1
78 {} {0.910667897652 0.160845848437 0.237017325581} Pt59 1.0 59 1
78 {} {0.661346296451 0.410202430305 0.23813137287} Pt60 1.0 60 1
78 {} {0.411126603608 0.910367390185 0.23688304686} Pt61 1.0 61 1
78 {} {0.411904655523 0.660512996564 0.237051641503} Pt62 1.0 62 1
78 {} {0.161440811838 0.91135156632 0.237051993704} Pt63 1.0 63 1
78 {} {0.660602930498 0.660542742398 0.236983054364} Pt64 1.0 64 1
1 {} {0.603813203472 0.338278977234 0.32571548536} H1 1.0 65 1
1 {} {0.452861838392 0.56041943087 0.308362778275} H2 1.0 66 1
1 {} {0.24433651901 0.503811409298 0.32777412923} H3 1.0 67 1
1 {} {0.116177821537 0.656515382877 0.327101500884} H4 1.0 68 1
8 {} {0.425833801885 0.598575994255 0.340657392826} O1 1.0 69 1
8 {} {0.155813892903 0.566607064469 0.310931864146} O2 1.0 70 1
8 {} {0.594294792685 0.343213151522 0.360675360733} O3 1.0 71 1
8 {} {0.346490066105 0.44650280532 0.381336975376} O4 1.0 72 1
16 {} {0.458351202524 0.481182003531 0.381665505421} S 1.0 73 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
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